4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol

C31H30O7 — CID 163037032

IUPAC4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol
SMILESCOc1cc(O)cc(CCc2ccc(Oc3cc(OC)c(O)c4c3-c3ccc(O)cc3CC4)c(OC)c2)c1
InChIInChI=1S/C31H30O7/c1-35-23-13-19(12-22(33)16-23)5-4-18-6-11-26(27(14-18)36-2)38-28-17-29(37-3)31(34)25-9-7-20-15-21(32)8-10-24(20)30(25)28/h6,8,10-17,32-34H,4-5,7,9H2,1-3H3
InChIKeyHVQYIKRRYSRYEM-UHFFFAOYSA-N
MW514.57 g/mol
LogP6.17
Rot. Bonds8

About 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol

4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol (PubChem CID 163037032) has the molecular formula C31H30O7 and a molecular weight of 514.57 g/mol. Its IUPAC name is 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol.

Molecular Properties

Compound Name4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol
PubChem CID163037032
Molecular FormulaC31H30O7
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol
SMILESCOc1cc(O)cc(CCc2ccc(Oc3cc(OC)c(O)c4c3-c3ccc(O)cc3CC4)c(OC)c2)c1
InChIInChI=1S/C31H30O7/c1-35-23-13-19(12-22(33)16-23)5-4-18-6-11-26(27(14-18)36-2)38-28-17-29(37-3)31(34)25-9-7-20-15-21(32)8-10-24(20)30(25)28/h6,8,10-17,32-34H,4-5,7,9H2,1-3H3
InChIKeyHVQYIKRRYSRYEM-UHFFFAOYSA-N
XLogP6.17
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol with MolForge

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Related Compounds

8-[(5-hydroxy-7-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-6-methoxy-9,10-dihydrophenanthrene-2,5-diol
CID 102026936
1-[(7-hydroxy-5-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
CID 162931660
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778
1-methoxy-3-[2-methoxy-4-[2-(3-methoxyphenyl)ethyl]phenoxy]-5-[2-(4-methoxyphenyl)ethyl]benzene
CID 172871177
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
4-[2-[4-[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-methoxyphenyl]ethyl]-2-methoxyphenol
CID 172871341
1-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenoxy]-2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene
CID 172871343
4-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,3-diol
CID 146465876
2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(4-hydroxyphenyl)ethyl]phenol
CID 172871207
1,3-dimethoxy-5-[2-[4-[2-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172871269
3-butyl-5-methoxyphenol
CID 12836529
2,4,7-trimethoxy-9,10-dihydrophenanthren-3-ol
CID 24762424

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol?
The IUPAC name of 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol (CID 163037032) is 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol.
What is the SMILES notation for 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol?
The canonical SMILES for 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol is COc1cc(O)cc(CCc2ccc(Oc3cc(OC)c(O)c4c3-c3ccc(O)cc3CC4)c(OC)c2)c1.
What is the InChIKey of 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol?
The InChIKey is HVQYIKRRYSRYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O7/c1-35-23-13-19(12-22(33)16-23)5-4-18-6-11-26(27(14-18)36-2)38-28-17-29(37-3)31(34)25-9-7-20-15-21(32)8-10-24(20)30(25)28/h6,8,10-17,32-34H,4-5,7,9H2,1-3H3.
What are the key properties of 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol?
4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol has a molecular weight of 514.57 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenoxy]-2-methoxy-9,10-dihydrophenanthrene-1,7-diol is sourced from PubChem (CID 163037032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).